2-methyl-8-(1,2,5-oxadiazole-3-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 330496
• 分子式: C11H15N5O3
• 平均质量: 265.2685
• 单一同位素质量: 265.11748937
• SMILES: C12C(=O)N(CCN1CCN(C(=O)c1nonc1)C2)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)c1nonc1
• InChI: InChI=1S/C11H15N5O3/c1-14-2-3-15-4-5-16(7-9(15)11(14)18)10(17)8-6-12-19-13-8/h6,9H,2-5,7H2,1H3
• InChIKey: FOAAHGBSPLEGBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-(1,2,5-oxadiazole-3-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 2-methyl-8-(1,2,5-oxadiazole-3-carbonyl)-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 2-methyl-8-(1,2,5-oxadiazol-3-ylcarbonyl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.710808
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.783083
• LogD (pH = 7.4): -1.7485805
• Log P: -1.7481225
• 摩尔折射率: 66.455 cm^3
• 极化性: 24.481043 Å^3
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.42
• LOG S: -1.5
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 1